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WATER27 results

Density functional: PBE

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 H2O2 H2O -1 2 5.01 0.17 0.60 0.58
2 H2O3 H2O -1 3 15.8 0.47 1.82 1.80
3 H2O4 H2O -1 4 27.4 1.82 4.09 3.99
4 H2O5 H2O -1 5 35.9 2.67 5.46 5.39
5 H2O6 H2O -1 6 46.0 0.60 6.21 5.58
6 H2O6c H2O -1 6 45.8 1.14 6.48 5.92
7 H2O6b H2O -1 6 45.3 2.46 6.73 6.46
8 H2O6c2 H2O -1 6 44.3 3.24 6.44 6.42
9 H2O8d2d H2O -1 8 72.6 2.15 10.67 9.84
10 H2O8s4 H2O -1 8 72.6 2.15 10.66 9.84
11 H2O20 H2O -1 20 198.6 10.69 31.32 30.19
12 H2O20fc H2O -1 20 208.0 -0.91 27.46 24.25
13 H2O20fs H2O -1 20 208.0 1.08 28.18 25.40
14 H2O20es H2O -1 20 209.7 3.00 29.20 26.79
15 H3OpH2O H3Op H2O -1 1 1 33.5 3.22 3.75 3.82
16 H3OpH2O2 H3Op H2O -1 1 2 56.9 3.40 4.51 4.58
17 H3OpH2O3 H3Op H2O -1 1 3 76.5 3.15 4.91 4.95
18 H3OpH2O63d H3Op H2O -1 1 6 117.8 3.60 9.54 9.17
19 H3OpH2O62d H3Op H2O -1 1 6 114.9 4.76 9.00 8.88
20 OHmH2O OHm H2O -1 1 1 26.6 2.95 3.27 3.38
21 OHmH2O2 OHm H2O -1 1 2 48.4 3.06 3.86 4.00
22 OHmH2O3 OHm H2O -1 1 3 67.6 3.12 4.85 4.88
23 OHmH2O4c4 OHm H2O -1 1 4 84.8 1.02 4.71 4.33
24 OHmH2O4cs OHm H2O -1 1 4 84.8 1.93 6.16 5.70
25 OHmH2O5 OHm H2O -1 1 5 100.7 0.57 6.51 5.83
26 OHmH2O6 OHm H2O -1 1 6 115.7 1.10 8.56 7.74
27 H3OpH2O6OHm H2O8s4 1 -1 28.5 -11.93 -10.22 -11.03
MD 1.88 8.69 8.10
MAD 2.83 9.45 8.92
RMSD 3.88 12.75 11.86